9583806
  -OEChem-05231314382D

 38 41  0     0  0  0  0  0  0999 V2000
    2.0000    4.5782    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -1.7266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260   -0.9219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.9218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4530   -2.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -0.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4315   -2.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7852   -3.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7422   -3.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0958   -4.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0744   -4.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3350    0.4722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8456   -2.4219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1785   -3.2936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.3882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.7318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3489   -3.9617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6818   -4.8334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2670   -5.1675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.8882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.3882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.1982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.7682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  2  0  0  0  0
  4  8  2  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 29  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  2  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  1  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 25  2  0  0  0  0
 23 37  1  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9583806

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
447

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7gAAEAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB/AAAHAIYAAAADArBGyQ98N5qEACiAjZnZACShCsxh6Ad2CAoZpiIKOLB29GEpAhoiALIyCcQgAAOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(E)-(4-chlorophenyl)methyleneamino]-1-phenyl-pyrazolo[3,4-d]pyrimidin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(E)-(4-chlorophenyl)methylideneamino]-1-phenyl-4-pyrazolo[3,4-d]pyrimidinamine

> <PUBCHEM_IUPAC_NAME>
N-[(E)-(4-chlorophenyl)methylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(E)-(4-chlorophenyl)methylideneamino]-1-phenyl-pyrazolo[3,4-d]pyrimidin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(E)-(4-chlorobenzylidene)amino]-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H13ClN6/c19-14-8-6-13(7-9-14)10-22-24-17-16-11-23-25(18(16)21-12-20-17)15-4-2-1-3-5-15/h1-12H,(H,20,21,24)/b22-10+

> <PUBCHEM_IUPAC_INCHIKEY>
WQASRWJIVTWJDH-LSHDLFTRSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
348.089022

> <PUBCHEM_MOLECULAR_FORMULA>
C18H13ClN6

> <PUBCHEM_MOLECULAR_WEIGHT>
348.78902

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)N2C3=C(C=N2)C(=NC=N3)NN=CC4=CC=C(C=C4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)N2C3=C(C=N2)C(=NC=N3)N/N=C/C4=CC=C(C=C4)Cl

> <PUBCHEM_CACTVS_TPSA>
68

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.089022

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
10  14  8
13  16  8
14  17  8
16  18  8
17  18  8
19  21  8
19  22  8
2  3  8
2  8  8
21  23  8
22  24  8
23  25  8
24  25  8
3  12  8
4  15  8
4  8  8
6  11  8
6  15  8
8  9  8
9  11  8
9  12  8

$$$$